MMsINC Database Search


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MMsINC code: MMs01716857

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O(C)c1cc2c(nc(cc2NC(CCc2ccccc2)C)C)cc1

InChI:

InChI=1/C21H24N2O/c1-15(9-10-17-7-5-4-6-8-17)22-21-13-16(2)23-20-12-11-18(24-3)14-19(20)21/h4-8,11-15H,9-10H2,1-3H3,(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6548 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.492	SlogP: 4.98499	Reactive groups: 0

Topological Properties
Globularity: 0.0798145	Sterimol/B1: 2.02701	Sterimol/B2: 2.3045	Sterimol/B3: 5.57339
Sterimol/B4: 10.9443	Sterimol/L: 15.8581

Surface and Volume Properties
Accessible surface: 624.248	Positive charged surface: 405.723	Negative charged surface: 212.934	Volume: 338
Hydrophobic surface: 572.484	Hydrophilic surface: 51.764

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