MMsINC Database Search


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MMsINC code: MMs00240251

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O=C(NCc1ccccc1)C1CCCN(C1)c1ncccn1

InChI:

InChI=1/C17H20N4O/c22-16(20-12-14-6-2-1-3-7-14)15-8-4-11-21(13-15)17-18-9-5-10-19-17/h1-3,5-7,9-10,15H,4,8,11-13H2,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5948 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -3.06622	SlogP: 2.2758	Reactive groups: 0

Topological Properties
Globularity: 0.0651274	Sterimol/B1: 3.03149	Sterimol/B2: 3.9329	Sterimol/B3: 4.26698
Sterimol/B4: 7.07578	Sterimol/L: 14.9796

Surface and Volume Properties
Accessible surface: 566.716	Positive charged surface: 407.588	Negative charged surface: 159.127	Volume: 297.5
Hydrophobic surface: 495.728	Hydrophilic surface: 70.988

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.