MMsINC Database Search


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MMsINC code: MMs01156693

Type: Neutral
Formula: C₂₄H₂₂N₂O

SMILES:

Oc1ccccc1CNCc1c2c(ccnc2)c(cc1)-c1ccc(cc1)C

InChI:

InChI=1/C24H22N2O/c1-17-6-8-18(9-7-17)21-11-10-19(23-16-25-13-12-22(21)23)14-26-15-20-4-2-3-5-24(20)27/h2-13,16,26-27H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.909 kcal/mol

Physical Properties
Molecular Weight: 354.453 g/mol	logS: -6.05137	SlogP: 5.73842	Reactive groups: 0

Topological Properties
Globularity: 0.0901672	Sterimol/B1: 3.21737	Sterimol/B2: 4.0729	Sterimol/B3: 5.43422
Sterimol/B4: 5.8695	Sterimol/L: 18.6813

Surface and Volume Properties
Accessible surface: 649.35	Positive charged surface: 400.86	Negative charged surface: 235.271	Volume: 360.75
Hydrophobic surface: 572.075	Hydrophilic surface: 77.275

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01156694
COMGENEX-ZINC04735688