MMsINC Database Search


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MMsINC code: MMs00842622

Type: Neutral
Formula: C₂₁H₃₀N₂O₂

SMILES:

O=C1N(CCc2ccccc2)C(CC1)(C(=O)NC1CCCCCC1)C

InChI:

InChI=1/C21H30N2O2/c1-21(20(25)22-18-11-7-2-3-8-12-18)15-13-19(24)23(21)16-14-17-9-5-4-6-10-17/h4-6,9-10,18H,2-3,7-8,11-16H2,1H3,(H,22,25)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5065 kcal/mol

Physical Properties
Molecular Weight: 342.483 g/mol	logS: -4.20516	SlogP: 3.44917	Reactive groups: 0

Topological Properties
Globularity: 0.140558	Sterimol/B1: 2.35145	Sterimol/B2: 4.1862	Sterimol/B3: 6.30329
Sterimol/B4: 7.16392	Sterimol/L: 15.3975

Surface and Volume Properties
Accessible surface: 611.776	Positive charged surface: 398.659	Negative charged surface: 213.118	Volume: 356.75
Hydrophobic surface: 543.646	Hydrophilic surface: 68.13

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.