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MMsINC code: MMs00252012

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

O=C(NC1CCCC1)C1N(CCC1)C(=O)NCc1ccccc1

InChI:

InChI=1/C18H25N3O2/c22-17(20-15-9-4-5-10-15)16-11-6-12-21(16)18(23)19-13-14-7-2-1-3-8-14/h1-3,7-8,15-16H,4-6,9-13H2,(H,19,23)(H,20,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0401 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -2.94711	SlogP: 2.6858	Reactive groups: 0

Topological Properties
Globularity: 0.0617082	Sterimol/B1: 3.27581	Sterimol/B2: 3.50732	Sterimol/B3: 4.05786
Sterimol/B4: 6.4177	Sterimol/L: 18.3043

Surface and Volume Properties
Accessible surface: 608.445	Positive charged surface: 429.484	Negative charged surface: 178.962	Volume: 317.5
Hydrophobic surface: 548.743	Hydrophilic surface: 59.702

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.