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MMsINC code: MMs00804787

Type: Neutral
Formula: C₂₅H₂₇N₃O

SMILES:

O=C(Nc1ccc(cc1)C)N1CCN(CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H27N3O/c1-20-12-14-23(15-13-20)26-25(29)28-18-16-27(17-19-28)24(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,24H,16-19H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.746 kcal/mol

Physical Properties
Molecular Weight: 385.511 g/mol	logS: -5.37865	SlogP: 5.02962	Reactive groups: 0

Topological Properties
Globularity: 0.0532046	Sterimol/B1: 3.68753	Sterimol/B2: 4.09985	Sterimol/B3: 5.25057
Sterimol/B4: 6.38678	Sterimol/L: 18.5052

Surface and Volume Properties
Accessible surface: 679.143	Positive charged surface: 436.801	Negative charged surface: 242.342	Volume: 395.75
Hydrophobic surface: 645.036	Hydrophilic surface: 34.107

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00804788
CHEMBRIDGE-ZINC04865572