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ASINEX-ZINC04902733

MMsINC code: MMs00399573

Type: Ionized
Formula: C₂₇H₂₉N₄O+

SMILES:

O=C(NC1CC[NH+](CC1)Cc1ccccc1)c1cc2nc(n(c2cc1)-c1ccccc1)C

InChI:

InChI=1/C27H28N4O/c1-20-28-25-18-22(12-13-26(25)31(20)24-10-6-3-7-11-24)27(32)29-23-14-16-30(17-15-23)19-21-8-4-2-5-9-21/h2-13,18,23H,14-17,19H2,1H3,(H,29,32)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0138 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 425.556 g/mol	logS: -5.85465	SlogP: 3.57762	Reactive groups: 0

Topological Properties
Globularity: 0.0406743	Sterimol/B1: 2.58068	Sterimol/B2: 3.34488	Sterimol/B3: 5.16915
Sterimol/B4: 7.6466	Sterimol/L: 21.3078

Surface and Volume Properties
Accessible surface: 753.648	Positive charged surface: 476.06	Negative charged surface: 277.588	Volume: 437.75
Hydrophobic surface: 670.371	Hydrophilic surface: 83.277

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00399572
ASINEX-ZINC04902733