MMsINC Database Search


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MMsINC code: MMs01009531

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O(C)c1ccccc1NC(=O)C1CCCN(C1)c1nccnc1

InChI:

InChI=1/C17H20N4O2/c1-23-15-7-3-2-6-14(15)20-17(22)13-5-4-10-21(12-13)16-11-18-8-9-19-16/h2-3,6-9,11,13H,4-5,10,12H2,1H3,(H,20,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.527 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -1.46294	SlogP: 2.3403	Reactive groups: 0

Topological Properties
Globularity: 0.109558	Sterimol/B1: 2.35754	Sterimol/B2: 3.35518	Sterimol/B3: 6.17563
Sterimol/B4: 7.04407	Sterimol/L: 15.1495

Surface and Volume Properties
Accessible surface: 562.963	Positive charged surface: 446.496	Negative charged surface: 116.467	Volume: 302
Hydrophobic surface: 493.046	Hydrophilic surface: 69.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.