MMsINC Database Search


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MMsINC code: MMs00840459

Type: Neutral
Formula: C₂₁H₂₇NO₂

SMILES:

Oc1ccccc1C(CC(=O)N(CCC)CCC)c1ccccc1

InChI:

InChI=1/C21H27NO2/c1-3-14-22(15-4-2)21(24)16-19(17-10-6-5-7-11-17)18-12-8-9-13-20(18)23/h5-13,19,23H,3-4,14-16H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1572 kcal/mol

Physical Properties
Molecular Weight: 325.452 g/mol	logS: -3.70688	SlogP: 4.5628	Reactive groups: 0

Topological Properties
Globularity: 0.163076	Sterimol/B1: 2.34944	Sterimol/B2: 4.03865	Sterimol/B3: 4.41554
Sterimol/B4: 10.6684	Sterimol/L: 14.8947

Surface and Volume Properties
Accessible surface: 615.592	Positive charged surface: 404.833	Negative charged surface: 210.759	Volume: 347.25
Hydrophobic surface: 525.25	Hydrophilic surface: 90.342

Pharmacophoric Properties
Hydrogen bond donors: 1	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.