MMsINC Database Search


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MMsINC code: MMs00904312

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O=C(NCCc1ccccc1)c1cc2ncn(c2cc1)-c1ccc(cc1)CC

InChI:

InChI=1/C24H23N3O/c1-2-18-8-11-21(12-9-18)27-17-26-22-16-20(10-13-23(22)27)24(28)25-15-14-19-6-4-3-5-7-19/h3-13,16-17H,2,14-15H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8724 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -6.48709	SlogP: 4.56034	Reactive groups: 0

Topological Properties
Globularity: 0.0258745	Sterimol/B1: 2.82837	Sterimol/B2: 3.04387	Sterimol/B3: 4.18216
Sterimol/B4: 7.10243	Sterimol/L: 22.798

Surface and Volume Properties
Accessible surface: 692.474	Positive charged surface: 415.159	Negative charged surface: 277.315	Volume: 377.75
Hydrophobic surface: 597.156	Hydrophilic surface: 95.318

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.