MMsINC Database Search


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MMsINC code: MMs02655516

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

O=C(NC(CC)C)CC(c1ccccc1)c1c2c([nH]c1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2498 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.26295	SlogP: 4.6046	Reactive groups: 0

Topological Properties
Globularity: 0.13428	Sterimol/B1: 2.24861	Sterimol/B2: 4.00546	Sterimol/B3: 4.20855
Sterimol/B4: 9.93499	Sterimol/L: 15.5507

Surface and Volume Properties
Accessible surface: 607.101	Positive charged surface: 381.002	Negative charged surface: 221.454	Volume: 335.75
Hydrophobic surface: 500.383	Hydrophilic surface: 106.718

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.