MMsINC Database Search


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MMsINC code: MMs02046128

Type: Neutral
Formula: C₁₈H₂₁N₅

SMILES:

n1cnc2n(ncc2c1N1CC(CCC1)C)-c1ccc(cc1)C

InChI:

InChI=1/C18H21N5/c1-13-5-7-15(8-6-13)23-18-16(10-21-23)17(19-12-20-18)22-9-3-4-14(2)11-22/h5-8,10,12,14H,3-4,9,11H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.778 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -4.72134	SlogP: 3.36022	Reactive groups: 0

Topological Properties
Globularity: 0.0208092	Sterimol/B1: 2.83732	Sterimol/B2: 3.1639	Sterimol/B3: 4.5618
Sterimol/B4: 4.57575	Sterimol/L: 18.1703

Surface and Volume Properties
Accessible surface: 566.517	Positive charged surface: 404.115	Negative charged surface: 157.553	Volume: 309.75
Hydrophobic surface: 475.459	Hydrophilic surface: 91.058

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.