MMsINC Database Search


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MMsINC code: MMs01930075

Type: Neutral
Formula: C₂₁H₂₁N₅

SMILES:

n12ncc(c1N=C(C=C2NCc1ncccc1)CCC)-c1ccccc1

InChI:

InChI=1/C21H21N5/c1-2-8-17-13-20(23-14-18-11-6-7-12-22-18)26-21(25-17)19(15-24-26)16-9-4-3-5-10-16/h3-7,9-13,15,23H,2,8,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.187 kcal/mol

Physical Properties
Molecular Weight: 343.434 g/mol	logS: -4.83835	SlogP: 4.6859	Reactive groups: 0

Topological Properties
Globularity: 0.0461168	Sterimol/B1: 2.0257	Sterimol/B2: 3.29119	Sterimol/B3: 4.03714
Sterimol/B4: 9.97647	Sterimol/L: 18.4758

Surface and Volume Properties
Accessible surface: 645.581	Positive charged surface: 434.834	Negative charged surface: 210.747	Volume: 348.25
Hydrophobic surface: 567.369	Hydrophilic surface: 78.212

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: 1

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Ions/Tautomers related molecules: no related molecules available.