MMsINC Database Search


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MMsINC code: MMs01889753

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O1Cc2c(CC1(C)C)c(C#N)c(nc2CCC)NCc1ccccc1

InChI:

InChI=1/C21H25N3O/c1-4-8-19-18-14-25-21(2,3)11-16(18)17(12-22)20(24-19)23-13-15-9-6-5-7-10-15/h5-7,9-10H,4,8,11,13-14H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2826 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -4.33816	SlogP: 4.90192	Reactive groups: 0

Topological Properties
Globularity: 0.072699	Sterimol/B1: 2.04356	Sterimol/B2: 3.56288	Sterimol/B3: 3.91
Sterimol/B4: 10.3932	Sterimol/L: 16.9307

Surface and Volume Properties
Accessible surface: 625.818	Positive charged surface: 402.589	Negative charged surface: 223.23	Volume: 348.75
Hydrophobic surface: 462.94	Hydrophilic surface: 162.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.