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MMsINC code: MMs00906196

Type: Ionized
Formula: C₂₁H₃₁N₄O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc2ncn(c2cc1)C1CCCCCC1

InChI:

InChI=1/C21H30N4O2/c26-21(22-9-10-24-11-13-27-14-12-24)17-7-8-20-19(15-17)23-16-25(20)18-5-3-1-2-4-6-18/h7-8,15-16,18H,1-6,9-14H2,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3847 kcal/mol

Physical Properties
Molecular Weight: 371.505 g/mol	logS: -3.99606	SlogP: 1.672	Reactive groups: 0

Topological Properties
Globularity: 0.0359255	Sterimol/B1: 3.54088	Sterimol/B2: 3.81892	Sterimol/B3: 4.0783
Sterimol/B4: 5.02007	Sterimol/L: 20.6237

Surface and Volume Properties
Accessible surface: 671.307	Positive charged surface: 533.283	Negative charged surface: 138.024	Volume: 381.5
Hydrophobic surface: 562.946	Hydrophilic surface: 108.361

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00906195
CHEMDIV-ZINC03035906