MMsINC Database Search


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MMsINC code: MMs00251497

Type: Neutral
Formula: C₁₈H₂₅N₃O₂

SMILES:

O=C(NC1CC2N(C(C1)CCC2)C(=O)NCc1ccccc1)C

InChI:

InChI=1/C18H25N3O2/c1-13(22)20-15-10-16-8-5-9-17(11-15)21(16)18(23)19-12-14-6-3-2-4-7-14/h2-4,6-7,15-17H,5,8-12H2,1H3,(H,19,23)(H,20,22)/t15-,16+,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3512 kcal/mol

Physical Properties
Molecular Weight: 315.417 g/mol	logS: -2.7527	SlogP: 2.6842	Reactive groups: 0

Topological Properties
Globularity: 0.12505	Sterimol/B1: 2.22273	Sterimol/B2: 3.91818	Sterimol/B3: 4.38363
Sterimol/B4: 8.89397	Sterimol/L: 15.4041

Surface and Volume Properties
Accessible surface: 584.996	Positive charged surface: 391.646	Negative charged surface: 193.35	Volume: 316.125
Hydrophobic surface: 498.178	Hydrophilic surface: 86.818

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.