MMsINC Database Search


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MMsINC code: MMs01464167

Type: Neutral
Formula: C₂₁H₂₅NO

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)CC1CCCCC1

InChI:

InChI=1/C21H25NO/c23-20(16-17-10-4-1-5-11-17)22-21(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h2-3,6-9,12-15,17,21H,1,4-5,10-11,16H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3023 kcal/mol

Physical Properties
Molecular Weight: 307.437 g/mol	logS: -5.9821	SlogP: 4.9581	Reactive groups: 0

Topological Properties
Globularity: 0.130191	Sterimol/B1: 2.4947	Sterimol/B2: 3.58796	Sterimol/B3: 4.14002
Sterimol/B4: 8.88463	Sterimol/L: 15.4995

Surface and Volume Properties
Accessible surface: 596.614	Positive charged surface: 385.408	Negative charged surface: 211.206	Volume: 329.25
Hydrophobic surface: 573.694	Hydrophilic surface: 22.92

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.