MMsINC Database Search


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MMsINC code: MMs00911822

Type: Neutral
Formula: C₁₈H₂₅N₃O

SMILES:

O=C(NC1CCCC1)C(N(CCC#N)C)c1ccc(cc1)C

InChI:

InChI=1/C18H25N3O/c1-14-8-10-15(11-9-14)17(21(2)13-5-12-19)18(22)20-16-6-3-4-7-16/h8-11,16-17H,3-7,13H2,1-2H3,(H,20,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8464 kcal/mol

Physical Properties
Molecular Weight: 299.418 g/mol	logS: -3.11803	SlogP: 3.0359	Reactive groups: 0

Topological Properties
Globularity: 0.136481	Sterimol/B1: 2.20656	Sterimol/B2: 3.2908	Sterimol/B3: 4.07178
Sterimol/B4: 12.821	Sterimol/L: 12.9035

Surface and Volume Properties
Accessible surface: 591.97	Positive charged surface: 416.697	Negative charged surface: 175.273	Volume: 319.75
Hydrophobic surface: 487.836	Hydrophilic surface: 104.134

Pharmacophoric Properties
Hydrogen bond donors: 1	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.