MMsINC Database Search


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MMsINC code: MMs00463983

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C1N(CC(=O)N2C1Cc1c([nH]c3c1cccc3)C2)C(CC)C

InChI:

InChI=1/C18H21N3O2/c1-3-11(2)20-10-17(22)21-9-15-13(8-16(21)18(20)23)12-6-4-5-7-14(12)19-15/h4-7,11,16,19H,3,8-10H2,1-2H3/t11-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3762 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.12332	SlogP: 2.32827	Reactive groups: 0

Topological Properties
Globularity: 0.06679	Sterimol/B1: 2.25951	Sterimol/B2: 2.41834	Sterimol/B3: 4.78179
Sterimol/B4: 6.82889	Sterimol/L: 16.0245

Surface and Volume Properties
Accessible surface: 534.474	Positive charged surface: 344.897	Negative charged surface: 183.71	Volume: 302
Hydrophobic surface: 391.865	Hydrophilic surface: 142.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.