MMsINC Database Search


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MMsINC code: MMs01154141

Type: Neutral
Formula: C₁₇H₂₇N₃O₂

SMILES:

O=C(N(Cc1n(ccc1)C)C1CC1)CN(C(CC)C)C(=O)C

InChI:

InChI=1/C17H27N3O2/c1-5-13(2)19(14(3)21)12-17(22)20(15-8-9-15)11-16-7-6-10-18(16)4/h6-7,10,13,15H,5,8-9,11-12H2,1-4H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2003 kcal/mol

Physical Properties
Molecular Weight: 305.422 g/mol	logS: -1.39768	SlogP: 2.7887	Reactive groups: 0

Topological Properties
Globularity: 0.146181	Sterimol/B1: 2.44122	Sterimol/B2: 4.38576	Sterimol/B3: 5.34512
Sterimol/B4: 6.31463	Sterimol/L: 14.0333

Surface and Volume Properties
Accessible surface: 549.188	Positive charged surface: 371.442	Negative charged surface: 177.746	Volume: 322.25
Hydrophobic surface: 414.196	Hydrophilic surface: 134.992

Pharmacophoric Properties
Hydrogen bond donors: 0	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.