MMsINC Database Search


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MMsINC code: MMs00818692

Type: Neutral
Formula: C₂₄H₂₃N₅

SMILES:

n1c(nc2c(cccc2)c1N\N=C\c1ccc(N(C)C)cc1)-c1ccc(cc1)C

InChI:

InChI=1/C24H23N5/c1-17-8-12-19(13-9-17)23-26-22-7-5-4-6-21(22)24(27-23)28-25-16-18-10-14-20(15-11-18)29(2)3/h4-16H,1-3H3,(H,26,27,28)/b25-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.456 kcal/mol

Physical Properties
Molecular Weight: 381.483 g/mol	logS: -7.1547	SlogP: 5.11722	Reactive groups: 0

Topological Properties
Globularity: 0.00442746	Sterimol/B1: 1.969	Sterimol/B2: 2.5123	Sterimol/B3: 2.51533
Sterimol/B4: 13.0492	Sterimol/L: 17.9804

Surface and Volume Properties
Accessible surface: 699.988	Positive charged surface: 445.894	Negative charged surface: 243.473	Volume: 392.5
Hydrophobic surface: 627.974	Hydrophilic surface: 72.014

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.