MMsINC Database Search


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MMsINC code: MMs01618010

Type: Neutral
Formula: C₂₁H₂₀N₂O

SMILES:

O=C(NCCC(c1ccccc1)c1ccccc1)c1ccncc1

InChI:

InChI=1/C21H20N2O/c24-21(19-11-14-22-15-12-19)23-16-13-20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-12,14-15,20H,13,16H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3313 kcal/mol

Physical Properties
Molecular Weight: 316.404 g/mol	logS: -3.94647	SlogP: 4.0336	Reactive groups: 0

Topological Properties
Globularity: 0.107658	Sterimol/B1: 2.17328	Sterimol/B2: 4.13248	Sterimol/B3: 4.19157
Sterimol/B4: 8.92566	Sterimol/L: 16.3994

Surface and Volume Properties
Accessible surface: 600.836	Positive charged surface: 375.376	Negative charged surface: 225.46	Volume: 324.625
Hydrophobic surface: 539.468	Hydrophilic surface: 61.368

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

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.