MMsINC Database Search


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MMsINC code: MMs00860636

Type: Neutral
Formula: C₂₁H₂₅NO

SMILES:

O(C(c1ccccc1)c1ccccc1)C1CC2N(C(C1)CC2)C

InChI:

InChI=1/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19+,20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.527 kcal/mol

Physical Properties
Molecular Weight: 307.437 g/mol	logS: -4.27163	SlogP: 4.5133	Reactive groups: 0

Topological Properties
Globularity: 0.220668	Sterimol/B1: 3.76892	Sterimol/B2: 4.23542	Sterimol/B3: 5.18936
Sterimol/B4: 6.30967	Sterimol/L: 13.2999

Surface and Volume Properties
Accessible surface: 544.838	Positive charged surface: 376.077	Negative charged surface: 168.762	Volume: 325.75
Hydrophobic surface: 541.122	Hydrophilic surface: 3.716

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

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

MMs00860637
CHEMDIV-ZINC00968360