MMsINC Database Search


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MMsINC code: MMs00292422

Type: Neutral
Formula: C₁₈H₂₀N₄O

SMILES:

Oc1ccccc1-c1nc2n(C=CN=C2)c1NC1CCCCC1

InChI:

InChI=1/C18H20N4O/c23-15-9-5-4-8-14(15)17-18(20-13-6-2-1-3-7-13)22-11-10-19-12-16(22)21-17/h4-5,8-13,20,23H,1-3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.207 kcal/mol

Physical Properties
Molecular Weight: 308.385 g/mol	logS: -3.61606	SlogP: 3.861	Reactive groups: 0

Topological Properties
Globularity: 0.0548643	Sterimol/B1: 2.53535	Sterimol/B2: 3.24741	Sterimol/B3: 3.28795
Sterimol/B4: 8.84763	Sterimol/L: 14.6512

Surface and Volume Properties
Accessible surface: 526.68	Positive charged surface: 373.726	Negative charged surface: 152.954	Volume: 295.375
Hydrophobic surface: 433.28	Hydrophilic surface: 93.4

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.