MMsINC Database Search


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MMsINC code: MMs01862018

Type: Neutral
Formula: C₂₃H₂₂N₃O₂+

SMILES:

O=C1N(CCC[n+]2cc(n3CCCc23)-c2ccccc2)C(=O)c2c1cccc2

InChI:

InChI=1/C23H22N3O2/c27-22-18-10-4-5-11-19(18)23(28)26(22)15-7-13-24-16-20(17-8-2-1-3-9-17)25-14-6-12-21(24)25/h1-5,8-11,16H,6-7,12-15H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3807 kcal/mol

Physical Properties
Molecular Weight: 372.448 g/mol	logS: -4.91133	SlogP: 3.60787	Reactive groups: 0

Topological Properties
Globularity: 0.0840528	Sterimol/B1: 3.01277	Sterimol/B2: 3.14436	Sterimol/B3: 5.06858
Sterimol/B4: 8.31638	Sterimol/L: 18.1909

Surface and Volume Properties
Accessible surface: 654.307	Positive charged surface: 418.175	Negative charged surface: 236.132	Volume: 369.375
Hydrophobic surface: 541.71	Hydrophilic surface: 112.597

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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Ions/Tautomers related molecules: no related molecules available.