MMsINC Database Search


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MMsINC code: MMs02066588

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

O=C(NCCc1ccccc1)N1CCn2c(ccc2)C1c1ccccc1

InChI:

InChI=1/C22H23N3O/c26-22(23-14-13-18-8-3-1-4-9-18)25-17-16-24-15-7-12-20(24)21(25)19-10-5-2-6-11-19/h1-12,15,21H,13-14,16-17H2,(H,23,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5771 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -3.5025	SlogP: 4.20727	Reactive groups: 0

Topological Properties
Globularity: 0.0868143	Sterimol/B1: 3.58328	Sterimol/B2: 4.08894	Sterimol/B3: 5.81602
Sterimol/B4: 5.89673	Sterimol/L: 17.6919

Surface and Volume Properties
Accessible surface: 623.801	Positive charged surface: 407.112	Negative charged surface: 216.689	Volume: 352.125
Hydrophobic surface: 583.708	Hydrophilic surface: 40.093

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

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Ions/Tautomers related molecules: no related molecules available.