MMsINC Database Search


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MMsINC code: MMs00612471

Type: Neutral
Formula: C₁₇H₂₁N₅

SMILES:

n1cnc2n(ncc2c1NC(CC)C)-c1ccc(cc1C)C

InChI:

InChI=1/C17H21N5/c1-5-13(4)21-16-14-9-20-22(17(14)19-10-18-16)15-7-6-11(2)8-12(15)3/h6-10,13H,5H2,1-4H3,(H,18,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6543 kcal/mol

Physical Properties
Molecular Weight: 295.39 g/mol	logS: -4.65113	SlogP: 3.64274	Reactive groups: 0

Topological Properties
Globularity: 0.0410035	Sterimol/B1: 2.48855	Sterimol/B2: 2.94038	Sterimol/B3: 4.37117
Sterimol/B4: 5.97207	Sterimol/L: 17.0387

Surface and Volume Properties
Accessible surface: 570.377	Positive charged surface: 395.344	Negative charged surface: 170.128	Volume: 305.5
Hydrophobic surface: 468.163	Hydrophilic surface: 102.214

Pharmacophoric Properties
Hydrogen bond donors: 1	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.