MMsINC Database Search


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MMsINC code: MMs01393491

Type: Neutral
Formula: C₁₉H₂₆N₂O

SMILES:

O=C(NC(CC)(C)C)c1cc2c3CC(CCc3[nH]c2cc1)C

InChI:

InChI=1/C19H26N2O/c1-5-19(3,4)21-18(22)13-7-9-17-15(11-13)14-10-12(2)6-8-16(14)20-17/h7,9,11-12,20H,5-6,8,10H2,1-4H3,(H,21,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5491 kcal/mol

Physical Properties
Molecular Weight: 298.43 g/mol	logS: -4.60834	SlogP: 4.21104	Reactive groups: 0

Topological Properties
Globularity: 0.0307793	Sterimol/B1: 3.61186	Sterimol/B2: 3.63512	Sterimol/B3: 4.56215
Sterimol/B4: 5.32452	Sterimol/L: 17.6485

Surface and Volume Properties
Accessible surface: 576.336	Positive charged surface: 398.449	Negative charged surface: 171.348	Volume: 317.125
Hydrophobic surface: 448.305	Hydrophilic surface: 128.031

Pharmacophoric Properties
Hydrogen bond donors: 2	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.