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MMsINC code: MMs00991579

Type: Neutral
Formula: C₂₅H₂₇N₃O₂

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)NC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C25H27N3O2/c29-24(19-28-15-7-12-23(28)25(30)21-10-5-2-6-11-21)26-22-13-16-27(17-14-22)18-20-8-3-1-4-9-20/h1-12,15,22H,13-14,16-19H2,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9982 kcal/mol

Physical Properties
Molecular Weight: 401.51 g/mol	logS: -4.33858	SlogP: 4.0327	Reactive groups: 0

Topological Properties
Globularity: 0.0644538	Sterimol/B1: 2.98461	Sterimol/B2: 3.56344	Sterimol/B3: 3.95905
Sterimol/B4: 8.99282	Sterimol/L: 16.5951

Surface and Volume Properties
Accessible surface: 709.555	Positive charged surface: 454.815	Negative charged surface: 254.741	Volume: 406.875
Hydrophobic surface: 630.356	Hydrophilic surface: 79.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00991580
CHEMDIV-ZINC05142304