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MMsINC code: MMs02358082

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O=C(N(C(=O)Nc1ccccc1)c1ccc(cc1)C)N1CCCCC1

InChI:

InChI=1/C20H23N3O2/c1-16-10-12-18(13-11-16)23(20(25)22-14-6-3-7-15-22)19(24)21-17-8-4-2-5-9-17/h2,4-5,8-13H,3,6-7,14-15H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.834 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.49667	SlogP: 4.63942	Reactive groups: 0

Topological Properties
Globularity: 0.0809689	Sterimol/B1: 2.26042	Sterimol/B2: 3.51266	Sterimol/B3: 3.88973
Sterimol/B4: 10.1318	Sterimol/L: 15.2404

Surface and Volume Properties
Accessible surface: 591.021	Positive charged surface: 390.222	Negative charged surface: 200.799	Volume: 334.125
Hydrophobic surface: 543.194	Hydrophilic surface: 47.827

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.