MMsINC Database Search


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MMsINC code: MMs00855098

Type: Neutral
Formula: C₁₈H₂₁N₅

SMILES:

n1cnc2n(ncc2c1N1CC(CC(C1)C)C)-c1ccccc1

InChI:

InChI=1/C18H21N5/c1-13-8-14(2)11-22(10-13)17-16-9-21-23(18(16)20-12-19-17)15-6-4-3-5-7-15/h3-7,9,12-14H,8,10-11H2,1-2H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.541 kcal/mol

Physical Properties
Molecular Weight: 307.401 g/mol	logS: -4.44919	SlogP: 3.2978	Reactive groups: 0

Topological Properties
Globularity: 0.0387832	Sterimol/B1: 2.21913	Sterimol/B2: 2.48062	Sterimol/B3: 3.74465
Sterimol/B4: 7.45858	Sterimol/L: 17.2508

Surface and Volume Properties
Accessible surface: 549.935	Positive charged surface: 387.841	Negative charged surface: 158.367	Volume: 307.25
Hydrophobic surface: 438.745	Hydrophilic surface: 111.19

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.