MMsINC Database Search


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MMsINC code: MMs00607058

Type: Neutral
Formula: C₂₁H₂₄N₂O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ccccc1)Cc1ccc(cc1)C(C)C

InChI:

InChI=1/C21H24N2O2/c1-15(2)17-10-8-16(9-11-17)13-23-14-18(12-20(23)24)21(25)22-19-6-4-3-5-7-19/h3-11,15,18H,12-14H2,1-2H3,(H,22,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4731 kcal/mol

Physical Properties
Molecular Weight: 336.435 g/mol	logS: -4.71305	SlogP: 4.0636	Reactive groups: 0

Topological Properties
Globularity: 0.0769647	Sterimol/B1: 3.37402	Sterimol/B2: 3.53847	Sterimol/B3: 3.94648
Sterimol/B4: 6.76426	Sterimol/L: 17.2843

Surface and Volume Properties
Accessible surface: 631.035	Positive charged surface: 406.447	Negative charged surface: 224.588	Volume: 344.625
Hydrophobic surface: 508.856	Hydrophilic surface: 122.179

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.