MMsINC Database Search


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MMsINC code: MMs01451689

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=C1NCCN(C1)CC(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C16H21N3O2/c20-15-10-19(9-8-17-15)11-16(21)18-14-7-3-5-12-4-1-2-6-13(12)14/h1-2,4,6,14H,3,5,7-11H2,(H,17,20)(H,18,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2976 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -2.65117	SlogP: 0.70747	Reactive groups: 0

Topological Properties
Globularity: 0.0486328	Sterimol/B1: 2.49019	Sterimol/B2: 2.78419	Sterimol/B3: 3.66435
Sterimol/B4: 7.48364	Sterimol/L: 14.9299

Surface and Volume Properties
Accessible surface: 523.451	Positive charged surface: 374.229	Negative charged surface: 149.222	Volume: 280.75
Hydrophobic surface: 408.528	Hydrophilic surface: 114.923

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.