MMsINC Database Search


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MMsINC code: MMs02612729

Type: Neutral
Formula: C₁₇H₁₈N₄

SMILES:

[nH]1cc(c2c1cccc2)C1CCN(CC1)c1ncccn1

InChI:

InChI=1/C17H18N4/c1-2-5-16-14(4-1)15(12-20-16)13-6-10-21(11-7-13)17-18-8-3-9-19-17/h1-5,8-9,12-13,20H,6-7,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5394 kcal/mol

Physical Properties
Molecular Weight: 278.359 g/mol	logS: -3.3631	SlogP: 3.3419	Reactive groups: 0

Topological Properties
Globularity: 0.0673191	Sterimol/B1: 2.50989	Sterimol/B2: 3.00629	Sterimol/B3: 4.12461
Sterimol/B4: 6.03417	Sterimol/L: 17.098

Surface and Volume Properties
Accessible surface: 525.948	Positive charged surface: 377.839	Negative charged surface: 143.393	Volume: 279.75
Hydrophobic surface: 450.251	Hydrophilic surface: 75.697

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.