MMsINC Database Search


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MMsINC code: MMs00904331

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O=C(NCc1ccc(cc1)C)c1cc2ncn(c2cc1)-c1ccc(cc1C)C

InChI:

InChI=1/C24H23N3O/c1-16-4-7-19(8-5-16)14-25-24(28)20-9-11-23-21(13-20)26-15-27(23)22-10-6-17(2)12-18(22)3/h4-13,15H,14H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3268 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -6.54479	SlogP: 5.14716	Reactive groups: 0

Topological Properties
Globularity: 0.054578	Sterimol/B1: 2.40068	Sterimol/B2: 3.57124	Sterimol/B3: 4.43132
Sterimol/B4: 8.6884	Sterimol/L: 19.2523

Surface and Volume Properties
Accessible surface: 686.02	Positive charged surface: 410.27	Negative charged surface: 275.75	Volume: 375.5
Hydrophobic surface: 609.441	Hydrophilic surface: 76.579

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.