MMsINC Database Search


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MMsINC code: MMs03522387

Type: Ionized
Formula: C₂₂H₂₇N₄O+

SMILES:

O(C)c1cc2c3c([nH]c2cc1)c(c1c(c3)c(ncc1)NCCC[NH+](C)C)C

InChI:

InChI=1/C22H26N4O/c1-14-16-8-10-24-22(23-9-5-11-26(2)3)19(16)13-18-17-12-15(27-4)6-7-20(17)25-21(14)18/h6-8,10,12-13,25H,5,9,11H2,1-4H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8104 kcal/mol

Physical Properties
Molecular Weight: 363.485 g/mol	logS: -4.53504	SlogP: 3.13282	Reactive groups: 0

Topological Properties
Globularity: 0.0178138	Sterimol/B1: 2.80797	Sterimol/B2: 3.05567	Sterimol/B3: 3.12071
Sterimol/B4: 11.8326	Sterimol/L: 17.6089

Surface and Volume Properties
Accessible surface: 677.1	Positive charged surface: 519.355	Negative charged surface: 135.35	Volume: 374.25
Hydrophobic surface: 565.112	Hydrophilic surface: 111.988

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03522386
PUBCHEM-ZINC06069484