MMsINC Database Search


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MMsINC code: MMs02919551

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(NC(C)c1ccc(cc1)C)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C21H24N2O/c1-13-6-8-17(9-7-13)15(3)22-21(24)18-10-11-20-19(12-18)14(2)16(4)23(20)5/h6-12,15H,1-5H3,(H,22,24)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8893 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.75781	SlogP: 5.04926	Reactive groups: 0

Topological Properties
Globularity: 0.0368281	Sterimol/B1: 2.41574	Sterimol/B2: 2.83957	Sterimol/B3: 4.7462
Sterimol/B4: 6.32901	Sterimol/L: 18.4458

Surface and Volume Properties
Accessible surface: 620.228	Positive charged surface: 379.013	Negative charged surface: 235.119	Volume: 340.125
Hydrophobic surface: 560.655	Hydrophilic surface: 59.573

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.