MMsINC Database Search


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MMsINC code: MMs02458583

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O(C)c1cc2c(N(C3N(CCC23C)C)C)cc1

InChI:

InChI=1/C14H20N2O/c1-14-7-8-15(2)13(14)16(3)12-6-5-10(17-4)9-11(12)14/h5-6,9,13H,7-8H2,1-4H3/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.68 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -1.7521	SlogP: 2.0643	Reactive groups: 0

Topological Properties
Globularity: 0.107126	Sterimol/B1: 2.2413	Sterimol/B2: 2.59627	Sterimol/B3: 4.24625
Sterimol/B4: 6.83302	Sterimol/L: 14.1195

Surface and Volume Properties
Accessible surface: 447.77	Positive charged surface: 368.87	Negative charged surface: 78.8995	Volume: 243.75
Hydrophobic surface: 414.008	Hydrophilic surface: 33.762

Pharmacophoric Properties
Hydrogen bond donors: 0	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.