MMsINC Database Search


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MMsINC code: MMs00773625

Type: Ionized
Formula: C₂₁H₂₂ClN₂O₂+

SMILES:

Clc1ccc(cc1)COc1ccc(cc1OC)C[NH2+]Cc1ncccc1

InChI:

InChI=1/C21H21ClN2O2/c1-25-21-12-17(13-23-14-19-4-2-3-11-24-19)7-10-20(21)26-15-16-5-8-18(22)9-6-16/h2-12,23H,13-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8004 kcal/mol

Physical Properties
Molecular Weight: 369.872 g/mol	logS: -4.36662	SlogP: 4.3854	Reactive groups: 0

Topological Properties
Globularity: 0.0755491	Sterimol/B1: 2.33006	Sterimol/B2: 2.76261	Sterimol/B3: 6.40317
Sterimol/B4: 6.4886	Sterimol/L: 21.0306

Surface and Volume Properties
Accessible surface: 686.078	Positive charged surface: 445.456	Negative charged surface: 240.622	Volume: 363.875
Hydrophobic surface: 644.279	Hydrophilic surface: 41.799

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:

MMs00773624
CHEMBRIDGE-ZINC04622056