MMsINC Database Search


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MMsINC code: MMs01954377

Type: Ionized
Formula: C₂₁H₂₃ClN₃O+

SMILES:

Clc1cc(N2CC[NH+](CC2)C(C(=O)c2c3c([nH]c2)cccc3)C)ccc1

InChI:

InChI=1/C21H22ClN3O/c1-15(21(26)19-14-23-20-8-3-2-7-18(19)20)24-9-11-25(12-10-24)17-6-4-5-16(22)13-17/h2-8,13-15,23H,9-12H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.535 kcal/mol

Physical Properties
Molecular Weight: 368.888 g/mol	logS: -4.78528	SlogP: 2.7976	Reactive groups: 0

Topological Properties
Globularity: 0.0573	Sterimol/B1: 2.28116	Sterimol/B2: 2.81596	Sterimol/B3: 5.54739
Sterimol/B4: 6.19179	Sterimol/L: 19.845

Surface and Volume Properties
Accessible surface: 634.451	Positive charged surface: 366.208	Negative charged surface: 262.592	Volume: 361.25
Hydrophobic surface: 531.981	Hydrophilic surface: 102.47

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01954376
IBS-ZINC05516036