MMsINC Database Search


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MMsINC code: MMs00330996

Type: Ionized
Formula: C₂₁H₂₇N₆O₃+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(=O)C)CN1CC[NH+](CC1)Cc1ccccc1)C

InChI:

InChI=1/C21H26N6O3/c1-15(28)12-27-17(22-19-18(27)20(29)23-21(30)24(19)2)14-26-10-8-25(9-11-26)13-16-6-4-3-5-7-16/h3-7H,8-14H2,1-2H3,(H,23,29,30)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9262 kcal/mol

Physical Properties
Molecular Weight: 411.486 g/mol	logS: -2.62654	SlogP: 0.4716	Reactive groups: 1

Topological Properties
Globularity: 0.0768636	Sterimol/B1: 2.73494	Sterimol/B2: 3.97056	Sterimol/B3: 4.13685
Sterimol/B4: 8.85045	Sterimol/L: 17.1729

Surface and Volume Properties
Accessible surface: 681.689	Positive charged surface: 491.152	Negative charged surface: 190.537	Volume: 396.875
Hydrophobic surface: 499.09	Hydrophilic surface: 182.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs00330995
ASINEX-ZINC04386342