MMsINC Database Search


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MMsINC code: MMs03592470

Type: Neutral
Formula: C₂₁H₁₇Cl₂N₂O+

SMILES:

Clc1ccccc1C[n+]1c2c([nH]c1COc1ccc(Cl)cc1)cccc2

InChI:

InChI=1/C21H16Cl2N2O/c22-16-9-11-17(12-10-16)26-14-21-24-19-7-3-4-8-20(19)25(21)13-15-5-1-2-6-18(15)23/h1-12H,13-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.342 kcal/mol

Physical Properties
Molecular Weight: 384.286 g/mol	logS: -6.56078	SlogP: 5.9223	Reactive groups: 0

Topological Properties
Globularity: 0.0678588	Sterimol/B1: 2.64741	Sterimol/B2: 2.80445	Sterimol/B3: 4.39533
Sterimol/B4: 9.2342	Sterimol/L: 16.9577

Surface and Volume Properties
Accessible surface: 601.137	Positive charged surface: 297.477	Negative charged surface: 303.66	Volume: 349.125
Hydrophobic surface: 541.147	Hydrophilic surface: 59.99

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.