MMsINC Database Search


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MMsINC code: MMs00130071

Type: Neutral
Formula: C₁₉H₃₀N₆

SMILES:

n1nnn(CCC(C)C)c1C(N1CCN(CC1)C)c1ccc(cc1)C

InChI:

InChI=1/C19H30N6/c1-15(2)9-10-25-19(20-21-22-25)18(17-7-5-16(3)6-8-17)24-13-11-23(4)12-14-24/h5-8,15,18H,9-14H2,1-4H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9333 kcal/mol

Physical Properties
Molecular Weight: 342.491 g/mol	logS: -2.78071	SlogP: 2.72632	Reactive groups: 0

Topological Properties
Globularity: 0.162011	Sterimol/B1: 2.00906	Sterimol/B2: 4.1259	Sterimol/B3: 5.47931
Sterimol/B4: 10.0103	Sterimol/L: 15.2592

Surface and Volume Properties
Accessible surface: 612.431	Positive charged surface: 428.832	Negative charged surface: 151.218	Volume: 358.5
Hydrophobic surface: 536.449	Hydrophilic surface: 75.982

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00130073
ASINEX-ZINC00413321