MMsINC Database Search


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MMsINC code: MMs03024222

Type: Neutral
Formula: C₂₀H₂₅NO

SMILES:

O(C(c1ccccc1)c1ccccc1)CC1CCCN(C1)C

InChI:

InChI=1/C20H25NO/c1-21-14-8-9-17(15-21)16-22-20(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,17,20H,8-9,14-16H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7631 kcal/mol

Physical Properties
Molecular Weight: 295.426 g/mol	logS: -3.79558	SlogP: 4.2299	Reactive groups: 0

Topological Properties
Globularity: 0.20543	Sterimol/B1: 2.22879	Sterimol/B2: 5.13445	Sterimol/B3: 6.04849
Sterimol/B4: 6.37256	Sterimol/L: 14.3558

Surface and Volume Properties
Accessible surface: 580.328	Positive charged surface: 411.342	Negative charged surface: 168.986	Volume: 322
Hydrophobic surface: 577.704	Hydrophilic surface: 2.624

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03024223
PUBCHEM-ZINC03620926