MMsINC Database Search


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MMsINC code: MMs00276951

Type: Ionized
Formula: C₁₉H₂₅ClN₂O+2

SMILES:

Clc1cc(ccc1)C[NH+]1CC[NH+](CC1)Cc1ccc(OC)cc1

InChI:

InChI=1/C19H23ClN2O/c1-23-19-7-5-16(6-8-19)14-21-9-11-22(12-10-21)15-17-3-2-4-18(20)13-17/h2-8,13H,9-12,14-15H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.002 kcal/mol

Physical Properties
Molecular Weight: 332.875 g/mol	logS: -3.80685	SlogP: 1.365	Reactive groups: 0

Topological Properties
Globularity: 0.0730495	Sterimol/B1: 3.52213	Sterimol/B2: 3.75138	Sterimol/B3: 3.76252
Sterimol/B4: 7.41235	Sterimol/L: 17.22

Surface and Volume Properties
Accessible surface: 613.005	Positive charged surface: 420.007	Negative charged surface: 192.998	Volume: 340.125
Hydrophobic surface: 563.496	Hydrophilic surface: 49.509

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00276950
ASINEX-ZINC02734004