MMsINC Database Search


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MMsINC code: MMs00292418

Type: Neutral
Formula: C₁₈H₂₀N₄O₂

SMILES:

O(C)c1cc(ccc1O)-c1nc2n(C=CN=C2)c1NC1CCCC1

InChI:

InChI=1/C18H20N4O2/c1-24-15-10-12(6-7-14(15)23)17-18(20-13-4-2-3-5-13)22-9-8-19-11-16(22)21-17/h6-11,13,20,23H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.411 kcal/mol

Physical Properties
Molecular Weight: 324.384 g/mol	logS: -3.15122	SlogP: 3.4795	Reactive groups: 0

Topological Properties
Globularity: 0.0717558	Sterimol/B1: 2.36289	Sterimol/B2: 4.27746	Sterimol/B3: 5.23612
Sterimol/B4: 5.85026	Sterimol/L: 14.6872

Surface and Volume Properties
Accessible surface: 575.041	Positive charged surface: 427.642	Negative charged surface: 147.399	Volume: 308.125
Hydrophobic surface: 457.776	Hydrophilic surface: 117.265

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.