MMsINC Database Search


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MMsINC code: MMs02029084

Type: Neutral
Formula: C₁₅H₂₁N₃O

SMILES:

O=C(NCCc1nc2n(c1)C=CC(=C2)C)C(C)(C)C

InChI:

InChI=1/C15H21N3O/c1-11-6-8-18-10-12(17-13(18)9-11)5-7-16-14(19)15(2,3)4/h6,8-10H,5,7H2,1-4H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7858 kcal/mol

Physical Properties
Molecular Weight: 259.353 g/mol	logS: -1.91931	SlogP: 2.47547	Reactive groups: 0

Topological Properties
Globularity: 0.0381783	Sterimol/B1: 2.31779	Sterimol/B2: 3.43741	Sterimol/B3: 3.46034
Sterimol/B4: 5.7807	Sterimol/L: 17.2729

Surface and Volume Properties
Accessible surface: 541.187	Positive charged surface: 356.497	Negative charged surface: 184.69	Volume: 274
Hydrophobic surface: 428.009	Hydrophilic surface: 113.178

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