MMsINC Database Search


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MMsINC code: MMs00782373

Type: Ionized
Formula: C₂₄H₃₂ClN₃O₂+2

SMILES:

Clc1ccc(OCC(=O)N2CCC([NH+]3CC[NH+](CC3)Cc3ccccc3)CC2)cc1

InChI:

InChI=1/C24H30ClN3O2/c25-21-6-8-23(9-7-21)30-19-24(29)28-12-10-22(11-13-28)27-16-14-26(15-17-27)18-20-4-2-1-3-5-20/h1-9,22H,10-19H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.219 kcal/mol

Physical Properties
Molecular Weight: 429.992 g/mol	logS: -4.45225	SlogP: 0.9598	Reactive groups: 0

Topological Properties
Globularity: 0.073001	Sterimol/B1: 2.53107	Sterimol/B2: 3.47233	Sterimol/B3: 4.50194
Sterimol/B4: 9.60195	Sterimol/L: 19.6566

Surface and Volume Properties
Accessible surface: 752.287	Positive charged surface: 495.711	Negative charged surface: 256.576	Volume: 432.875
Hydrophobic surface: 671.894	Hydrophilic surface: 80.393

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

MMs00782372
CHEMBRIDGE-ZINC04744262