MMsINC Database Search


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MMsINC code: MMs00286920

Type: Neutral
Formula: C₂₁H₂₉NO

SMILES:

O(CCCCCC)c1ccccc1CNC(C)c1ccccc1

InChI:

InChI=1/C21H29NO/c1-3-4-5-11-16-23-21-15-10-9-14-20(21)17-22-18(2)19-12-7-6-8-13-19/h6-10,12-15,18,22H,3-5,11,16-17H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1035 kcal/mol

Physical Properties
Molecular Weight: 311.469 g/mol	logS: -5.34551	SlogP: 5.8584	Reactive groups: 0

Topological Properties
Globularity: 0.0896153	Sterimol/B1: 3.01332	Sterimol/B2: 4.95214	Sterimol/B3: 5.23271
Sterimol/B4: 8.73	Sterimol/L: 16.1156

Surface and Volume Properties
Accessible surface: 653.247	Positive charged surface: 443.756	Negative charged surface: 209.491	Volume: 349.625
Hydrophobic surface: 600.339	Hydrophilic surface: 52.908

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00286921
ASINEX-ZINC03149697