MMsINC Database Search


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MMsINC code: MMs02613993

Type: Neutral
Formula: C₁₉H₂₃N₅O

SMILES:

O=C(N1Cc2c(nc(nc2N2CCCCC2)-c2ncccc2)CC1)C

InChI:

InChI=1/C19H23N5O/c1-14(25)24-12-8-16-15(13-24)19(23-10-5-2-6-11-23)22-18(21-16)17-7-3-4-9-20-17/h3-4,7,9H,2,5-6,8,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.584 kcal/mol

Physical Properties
Molecular Weight: 337.427 g/mol	logS: -3.06117	SlogP: 2.69987	Reactive groups: 0

Topological Properties
Globularity: 0.0941373	Sterimol/B1: 2.94548	Sterimol/B2: 3.37913	Sterimol/B3: 4.33964
Sterimol/B4: 9.55984	Sterimol/L: 15.8258

Surface and Volume Properties
Accessible surface: 604.041	Positive charged surface: 446.956	Negative charged surface: 157.085	Volume: 332.5
Hydrophobic surface: 517.528	Hydrophilic surface: 86.513

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.