MMsINC Database Search


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MMsINC code: MMs02243387

Type: Neutral
Formula: C₂₁H₂₇NO₂

SMILES:

OC(=O)CCC(CC(N(C)C)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H27NO2/c1-17(22(2)3)16-21(15-14-20(23)24,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17H,14-16H2,1-3H3,(H,23,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.327 kcal/mol

Physical Properties
Molecular Weight: 325.452 g/mol	logS: -3.44333	SlogP: 4.1777	Reactive groups: 0

Topological Properties
Globularity: 0.424837	Sterimol/B1: 4.64117	Sterimol/B2: 5.16919	Sterimol/B3: 5.27965
Sterimol/B4: 7.6081	Sterimol/L: 13.2555

Surface and Volume Properties
Accessible surface: 565.123	Positive charged surface: 376.173	Negative charged surface: 188.95	Volume: 340.75
Hydrophobic surface: 456.402	Hydrophilic surface: 108.721

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.