MMsINC Database Search


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MMsINC code: MMs02860347

Type: Neutral
Formula: C₁₉H₂₅NO₂

SMILES:

OC(=O)C(CCCN(C)C)(CC)c1c2c(ccc1)cccc2

InChI:

InChI=1/C19H25NO2/c1-4-19(18(21)22,13-8-14-20(2)3)17-12-7-10-15-9-5-6-11-16(15)17/h5-7,9-12H,4,8,13-14H2,1-3H3,(H,21,22)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.856 kcal/mol

Physical Properties
Molecular Weight: 299.414 g/mol	logS: -4.18661	SlogP: 3.914	Reactive groups: 0

Topological Properties
Globularity: 0.114125	Sterimol/B1: 2.52012	Sterimol/B2: 4.70853	Sterimol/B3: 4.94556
Sterimol/B4: 6.49234	Sterimol/L: 15.9973

Surface and Volume Properties
Accessible surface: 543.32	Positive charged surface: 378.976	Negative charged surface: 158.938	Volume: 311.375
Hydrophobic surface: 454.194	Hydrophilic surface: 89.126

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.