MMsINC Database Search


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MMsINC code: MMs00911821

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9927 kcal/mol

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

Topological Properties
Globularity: 0.109186	Sterimol/B1: 2.41324	Sterimol/B2: 3.19461	Sterimol/B3: 4.009
Sterimol/B4: 10.4806	Sterimol/L: 14.6795

Surface and Volume Properties
Accessible surface: 587.313	Positive charged surface: 412.419	Negative charged surface: 174.893	Volume: 319.625
Hydrophobic surface: 486.008	Hydrophilic surface: 101.305

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.