MMsINC Database Search


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MMsINC code: MMs01818547

Type: Neutral
Formula: C₂₃H₂₅N₃O

SMILES:

O=C(N1CCc2[nH]c3c(cc(cc3)C)c2C1)CN1CCCc2c1cccc2

InChI:

InChI=1/C23H25N3O/c1-16-8-9-20-18(13-16)19-14-26(12-10-21(19)24-20)23(27)15-25-11-4-6-17-5-2-3-7-22(17)25/h2-3,5,7-9,13,24H,4,6,10-12,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.294 kcal/mol

Physical Properties
Molecular Weight: 359.473 g/mol	logS: -4.63302	SlogP: 4.08016	Reactive groups: 0

Topological Properties
Globularity: 0.0359878	Sterimol/B1: 2.52574	Sterimol/B2: 2.89903	Sterimol/B3: 4.74338
Sterimol/B4: 6.95548	Sterimol/L: 18.6939

Surface and Volume Properties
Accessible surface: 638.705	Positive charged surface: 427.858	Negative charged surface: 205.218	Volume: 362.5
Hydrophobic surface: 568.451	Hydrophilic surface: 70.254

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