MMsINC Database Search


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MMsINC code: MMs02146391

Type: Neutral
Formula: C₁₅H₂₀N₂O₂

SMILES:

O(CC(NC(=O)c1[nH]c2c(cc(cc2)CC)c1)C)C

InChI:

InChI=1/C15H20N2O2/c1-4-11-5-6-13-12(7-11)8-14(17-13)15(18)16-10(2)9-19-3/h5-8,10,17H,4,9H2,1-3H3,(H,16,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1153 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -3.43282	SlogP: 2.49497	Reactive groups: 0

Topological Properties
Globularity: 0.0331753	Sterimol/B1: 2.23833	Sterimol/B2: 4.18601	Sterimol/B3: 4.19466
Sterimol/B4: 4.4575	Sterimol/L: 17.2259

Surface and Volume Properties
Accessible surface: 544.236	Positive charged surface: 375.88	Negative charged surface: 161.867	Volume: 268.125
Hydrophobic surface: 435.654	Hydrophilic surface: 108.582

Pharmacophoric Properties
Hydrogen bond donors: 2	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.