MMsINC Database Search


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MMsINC code: MMs01683400

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O=C(C)c1ccccc1NC(=O)CN1CCN(CC1)c1ncccn1

InChI:

InChI=1/C18H21N5O2/c1-14(24)15-5-2-3-6-16(15)21-17(25)13-22-9-11-23(12-10-22)18-19-7-4-8-20-18/h2-8H,9-13H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.723 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -3.17232	SlogP: 1.4399	Reactive groups: 0

Topological Properties
Globularity: 0.0630641	Sterimol/B1: 2.64478	Sterimol/B2: 2.79065	Sterimol/B3: 5.07101
Sterimol/B4: 6.54001	Sterimol/L: 18.518

Surface and Volume Properties
Accessible surface: 608.824	Positive charged surface: 453.045	Negative charged surface: 155.779	Volume: 326
Hydrophobic surface: 517.723	Hydrophilic surface: 91.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01683401
ENAMINE-ZINC06602250