MMsINC Database Search


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MMsINC code: MMs02797948

Type: Neutral
Formula: C₂₃H₂₃N₅

SMILES:

n12nc(cc1N=C1C(CCC1)=C2NCCc1ncccc1)-c1ccc(cc1)C

InChI:

InChI=1/C23H23N5/c1-16-8-10-17(11-9-16)21-15-22-26-20-7-4-6-19(20)23(28(22)27-21)25-14-12-18-5-2-3-13-24-18/h2-3,5,8-11,13,15,25H,4,6-7,12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.934 kcal/mol

Physical Properties
Molecular Weight: 369.472 g/mol	logS: -4.74223	SlogP: 4.52439	Reactive groups: 0

Topological Properties
Globularity: 0.0311136	Sterimol/B1: 2.99462	Sterimol/B2: 3.37565	Sterimol/B3: 3.45688
Sterimol/B4: 10.2369	Sterimol/L: 16.8049

Surface and Volume Properties
Accessible surface: 661.91	Positive charged surface: 422.042	Negative charged surface: 239.869	Volume: 371.75
Hydrophobic surface: 612.025	Hydrophilic surface: 49.885

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.