MMsINC Database Search


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MMsINC code: MMs03808306

Type: Neutral
Formula: C₁₈H₁₈N₄

SMILES:

n1c2ncccc2c(cc1N1CCNCC1)-c1ccccc1

InChI:

InChI=1/C18H18N4/c1-2-5-14(6-3-1)16-13-17(22-11-9-19-10-12-22)21-18-15(16)7-4-8-20-18/h1-8,13,19H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.5 kcal/mol

Physical Properties
Molecular Weight: 290.37 g/mol	logS: -5.00573	SlogP: 2.7064	Reactive groups: 0

Topological Properties
Globularity: 0.0596109	Sterimol/B1: 2.46541	Sterimol/B2: 3.23335	Sterimol/B3: 3.26309
Sterimol/B4: 9.23764	Sterimol/L: 14.3251

Surface and Volume Properties
Accessible surface: 534.422	Positive charged surface: 381.5	Negative charged surface: 144.333	Volume: 289.75
Hydrophobic surface: 454.508	Hydrophilic surface: 79.914

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

MMs03808307
PUBCHEM-ZINC06582565