MMsINC Database Search


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MMsINC code: MMs02134667

Type: Neutral
Formula: C₂₁H₂₅N₃O

SMILES:

O=C(Nc1nn(c2c1cccc2)C)C(C)c1ccc(cc1)CC(C)C

InChI:

InChI=1/C21H25N3O/c1-14(2)13-16-9-11-17(12-10-16)15(3)21(25)22-20-18-7-5-6-8-19(18)24(4)23-20/h5-12,14-15H,13H2,1-4H3,(H,22,23,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1074 kcal/mol

Physical Properties
Molecular Weight: 335.451 g/mol	logS: -6.12568	SlogP: 4.87317	Reactive groups: 0

Topological Properties
Globularity: 0.0450764	Sterimol/B1: 3.44578	Sterimol/B2: 3.60534	Sterimol/B3: 3.79658
Sterimol/B4: 7.23894	Sterimol/L: 19.0268

Surface and Volume Properties
Accessible surface: 636.709	Positive charged surface: 422.719	Negative charged surface: 208.221	Volume: 349
Hydrophobic surface: 528.066	Hydrophilic surface: 108.643

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.