MMsINC Database Search


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MMsINC code: MMs03343937

Type: Neutral
Formula: C₁₈H₂₄N₄O₃

SMILES:

O1CCN(CC1)CCc1nc(NC(CC)C(O)=O)c2c(n1)cccc2

InChI:

InChI=1/C18H24N4O3/c1-2-14(18(23)24)20-17-13-5-3-4-6-15(13)19-16(21-17)7-8-22-9-11-25-12-10-22/h3-6,14H,2,7-12H2,1H3,(H,23,24)(H,19,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.593 kcal/mol

Physical Properties
Molecular Weight: 344.415 g/mol	logS: -2.82318	SlogP: 1.77957	Reactive groups: 0

Topological Properties
Globularity: 0.0889767	Sterimol/B1: 2.24948	Sterimol/B2: 3.34728	Sterimol/B3: 5.68681
Sterimol/B4: 9.28493	Sterimol/L: 15.201

Surface and Volume Properties
Accessible surface: 624.321	Positive charged surface: 448.814	Negative charged surface: 169.798	Volume: 334.375
Hydrophobic surface: 475.45	Hydrophilic surface: 148.871

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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.