MMsINC Database Search


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MMsINC code: MMs02610685

Type: Neutral
Formula: C₁₄H₁₈N₄

SMILES:

n1c(cc(nc1C)N(CC)CC)-c1ccncc1

InChI:

InChI=1/C14H18N4/c1-4-18(5-2)14-10-13(16-11(3)17-14)12-6-8-15-9-7-12/h6-10H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1982 kcal/mol

Physical Properties
Molecular Weight: 242.326 g/mol	logS: -2.31016	SlogP: 2.69322	Reactive groups: 0

Topological Properties
Globularity: 0.0634855	Sterimol/B1: 2.11745	Sterimol/B2: 2.55316	Sterimol/B3: 4.31063
Sterimol/B4: 8.50791	Sterimol/L: 13.9799

Surface and Volume Properties
Accessible surface: 491.583	Positive charged surface: 359.423	Negative charged surface: 126.955	Volume: 256.75
Hydrophobic surface: 386.235	Hydrophilic surface: 105.348

Pharmacophoric Properties
Hydrogen bond donors: 0	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.