MMsINC Database Search


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MMsINC code: MMs00852767

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O=C(NC(CC)C)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C15H20N2O/c1-4-11(2)16-15(18)9-12-10-17(3)14-8-6-5-7-13(12)14/h5-8,10-11H,4,9H2,1-3H3,(H,16,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7782 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -2.63258	SlogP: 2.99467	Reactive groups: 0

Topological Properties
Globularity: 0.062386	Sterimol/B1: 3.1479	Sterimol/B2: 3.37008	Sterimol/B3: 3.57108
Sterimol/B4: 6.73435	Sterimol/L: 14.104

Surface and Volume Properties
Accessible surface: 508.213	Positive charged surface: 352.825	Negative charged surface: 152.078	Volume: 263.125
Hydrophobic surface: 422.205	Hydrophilic surface: 86.008

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