MMsINC Database Search


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MMsINC code: MMs02630931

Type: Neutral
Formula: C₁₇H₂₁N₃O

SMILES:

O=C(Nc1nc(ccc1)C)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C17H21N3O/c1-4-20(5-2)15-11-9-14(10-12-15)17(21)19-16-8-6-7-13(3)18-16/h6-12H,4-5H2,1-3H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.384 kcal/mol

Physical Properties
Molecular Weight: 283.375 g/mol	logS: -3.30321	SlogP: 3.48852	Reactive groups: 0

Topological Properties
Globularity: 0.025496	Sterimol/B1: 2.15956	Sterimol/B2: 2.43764	Sterimol/B3: 4.20906
Sterimol/B4: 6.33332	Sterimol/L: 16.2437

Surface and Volume Properties
Accessible surface: 554.361	Positive charged surface: 360.558	Negative charged surface: 193.803	Volume: 296.25
Hydrophobic surface: 446.726	Hydrophilic surface: 107.635

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.