MMsINC Database Search


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MMsINC code: MMs03664847

Type: Neutral
Formula: C₁₈H₂₂N₂O

SMILES:

O=C(Nc1ccc(cc1)C)NC(CCc1ccccc1)C

InChI:

InChI=1/C18H22N2O/c1-14-8-12-17(13-9-14)20-18(21)19-15(2)10-11-16-6-4-3-5-7-16/h3-9,12-13,15H,10-11H2,1-2H3,(H2,19,20,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1108 kcal/mol

Physical Properties
Molecular Weight: 282.387 g/mol	logS: -4.26046	SlogP: 4.13779	Reactive groups: 0

Topological Properties
Globularity: 0.0641122	Sterimol/B1: 2.94361	Sterimol/B2: 3.66985	Sterimol/B3: 4.51592
Sterimol/B4: 5.61591	Sterimol/L: 18.6985

Surface and Volume Properties
Accessible surface: 590.145	Positive charged surface: 366.623	Negative charged surface: 223.522	Volume: 300.625
Hydrophobic surface: 518.745	Hydrophilic surface: 71.4

Pharmacophoric Properties
Hydrogen bond donors: 2	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.