MMsINC Database Search


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MMsINC code: MMs02311644

Type: Neutral
Formula: C₁₈H₂₃N₃O

SMILES:

O(N=C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1)C

InChI:

InChI=1/C18H23N3O/c1-20(2)16-10-6-14(7-11-16)18(19-22-5)15-8-12-17(13-9-15)21(3)4/h6-13H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.569 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -3.54006	SlogP: 3.2174	Reactive groups: 0

Topological Properties
Globularity: 0.0371342	Sterimol/B1: 2.95063	Sterimol/B2: 3.35468	Sterimol/B3: 4.72044
Sterimol/B4: 7.22637	Sterimol/L: 16.5974

Surface and Volume Properties
Accessible surface: 591.201	Positive charged surface: 484.936	Negative charged surface: 106.265	Volume: 316.375
Hydrophobic surface: 577.987	Hydrophilic surface: 13.214

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.