MMsINC Database Search


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MMsINC code: MMs02724917

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(NCc1cccnc1)c1c2c(nc(-c3ccc(cc3)C)c1C)cccc2

InChI:

InChI=1/C24H21N3O/c1-16-9-11-19(12-10-16)23-17(2)22(20-7-3-4-8-21(20)27-23)24(28)26-15-18-6-5-13-25-14-18/h3-14H,15H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.34 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -5.65888	SlogP: 5.11004	Reactive groups: 0

Topological Properties
Globularity: 0.0870592	Sterimol/B1: 3.44755	Sterimol/B2: 3.61281	Sterimol/B3: 4.82125
Sterimol/B4: 9.81588	Sterimol/L: 17.2651

Surface and Volume Properties
Accessible surface: 657.428	Positive charged surface: 390.862	Negative charged surface: 258.091	Volume: 370
Hydrophobic surface: 580.495	Hydrophilic surface: 76.933

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.