MMsINC Database Search


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MMsINC code: MMs00236885

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C1CCCN(C1)c1ncccn1

InChI:

InChI=1/C18H20N4O3/c23-17(21-10-13-4-5-15-16(9-13)25-12-24-15)14-3-1-8-22(11-14)18-19-6-2-7-20-18/h2,4-7,9,14H,1,3,8,10-12H2,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5789 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -3.02132	SlogP: 2.0045	Reactive groups: 0

Topological Properties
Globularity: 0.0527517	Sterimol/B1: 2.53747	Sterimol/B2: 3.30754	Sterimol/B3: 3.74626
Sterimol/B4: 9.21447	Sterimol/L: 15.8035

Surface and Volume Properties
Accessible surface: 605.032	Positive charged surface: 457.74	Negative charged surface: 147.291	Volume: 319.25
Hydrophobic surface: 476.275	Hydrophilic surface: 128.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.