MMsINC Database Search


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MMsINC code: MMs00891495

Type: Neutral
Formula: C₂₂H₂₅NO₂

SMILES:

OC=1c2c(N(CCCCCC)C(=O)C=1Cc1ccccc1)cccc2

InChI:

InChI=1/C22H25NO2/c1-2-3-4-10-15-23-20-14-9-8-13-18(20)21(24)19(22(23)25)16-17-11-6-5-7-12-17/h5-9,11-14,24H,2-4,10,15-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3903 kcal/mol

Physical Properties
Molecular Weight: 335.447 g/mol	logS: -5.69688	SlogP: 5.12527	Reactive groups: 0

Topological Properties
Globularity: 0.0692768	Sterimol/B1: 3.17218	Sterimol/B2: 4.1506	Sterimol/B3: 4.28481
Sterimol/B4: 8.35768	Sterimol/L: 17.9516

Surface and Volume Properties
Accessible surface: 615.611	Positive charged surface: 411.028	Negative charged surface: 204.583	Volume: 349.25
Hydrophobic surface: 551.278	Hydrophilic surface: 64.333

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.