MMsINC Database Search


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MMsINC code: MMs01754514

Type: Neutral
Formula: C₂₀H₂₅N₅

SMILES:

n1cnc2n(ncc2c1N1CC(CC(C1)C)C)-c1ccc(cc1C)C

InChI:

InChI=1/C20H25N5/c1-13-5-6-18(16(4)8-13)25-20-17(9-23-25)19(21-12-22-20)24-10-14(2)7-15(3)11-24/h5-6,8-9,12,14-15H,7,10-11H2,1-4H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.62 kcal/mol

Physical Properties
Molecular Weight: 335.455 g/mol	logS: -5.08358	SlogP: 3.91464	Reactive groups: 0

Topological Properties
Globularity: 0.0422692	Sterimol/B1: 3.40782	Sterimol/B2: 3.43714	Sterimol/B3: 4.62596
Sterimol/B4: 5.08369	Sterimol/L: 17.3386

Surface and Volume Properties
Accessible surface: 601.351	Positive charged surface: 430.693	Negative charged surface: 167.48	Volume: 343.375
Hydrophobic surface: 496.577	Hydrophilic surface: 104.774

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.