MMsINC Database Search


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MMsINC code: MMs02360384

Type: Neutral
Formula: C₂₁H₂₁NO

SMILES:

O=C(c1ccccc1)c1cc(n(c1)C(C)(C)C)-c1ccccc1

InChI:

InChI=1/C21H21NO/c1-21(2,3)22-15-18(20(23)17-12-8-5-9-13-17)14-19(22)16-10-6-4-7-11-16/h4-15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.005 kcal/mol

Physical Properties
Molecular Weight: 303.405 g/mol	logS: -5.17173	SlogP: 5.4526	Reactive groups: 0

Topological Properties
Globularity: 0.0557533	Sterimol/B1: 2.13207	Sterimol/B2: 2.98071	Sterimol/B3: 3.93824
Sterimol/B4: 9.19309	Sterimol/L: 14.5357

Surface and Volume Properties
Accessible surface: 549.012	Positive charged surface: 295.406	Negative charged surface: 253.606	Volume: 314.75
Hydrophobic surface: 452.141	Hydrophilic surface: 96.871

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

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Ions/Tautomers related molecules: no related molecules available.