MMsINC Database Search


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MMsINC code: MMs01207507

Type: Ionized
Formula: C₂₁H₂₄ClN₄O+

SMILES:

Clc1cc2nc(nc(N3CC[NH+](CC3)CC)c2cc1)-c1ccc(OC)cc1

InChI:

InChI=1/C21H23ClN4O/c1-3-25-10-12-26(13-11-25)21-18-9-6-16(22)14-19(18)23-20(24-21)15-4-7-17(27-2)8-5-15/h4-9,14H,3,10-13H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.28 kcal/mol

Physical Properties
Molecular Weight: 383.903 g/mol	logS: -6.19297	SlogP: 2.6836	Reactive groups: 0

Topological Properties
Globularity: 0.0356882	Sterimol/B1: 2.29025	Sterimol/B2: 2.83388	Sterimol/B3: 4.03476
Sterimol/B4: 11.359	Sterimol/L: 18.2123

Surface and Volume Properties
Accessible surface: 660.55	Positive charged surface: 442.736	Negative charged surface: 206.963	Volume: 375.5
Hydrophobic surface: 568.752	Hydrophilic surface: 91.798

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01207506
COMGENEX-ZINC06775357