MMsINC Database Search


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MMsINC code: MMs00666909

Type: Neutral
Formula: C₂₁H₁₉NO

SMILES:

O=C(NC(C)c1ccccc1)c1ccccc1-c1ccccc1

InChI:

InChI=1/C21H19NO/c1-16(17-10-4-2-5-11-17)22-21(23)20-15-9-8-14-19(20)18-12-6-3-7-13-18/h2-16H,1H3,(H,22,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.423 kcal/mol

Physical Properties
Molecular Weight: 301.389 g/mol	logS: -6.0525	SlogP: 4.9401	Reactive groups: 0

Topological Properties
Globularity: 0.0895831	Sterimol/B1: 2.01509	Sterimol/B2: 4.19555	Sterimol/B3: 5.516
Sterimol/B4: 7.28339	Sterimol/L: 15.2044

Surface and Volume Properties
Accessible surface: 568.354	Positive charged surface: 322.475	Negative charged surface: 243.158	Volume: 313.375
Hydrophobic surface: 537.157	Hydrophilic surface: 31.197

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.