MMsINC Database Search


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MMsINC code: MMs01668030

Type: Neutral
Formula: C₂₀H₂₅N₃O₄

SMILES:

O=C1N(c2c(N=C1C)cc(cc2)C(OC(C(=O)NC1CCCC1)C)=O)CC

InChI:

InChI=1/C20H25N3O4/c1-4-23-17-10-9-14(11-16(17)21-12(2)19(23)25)20(26)27-13(3)18(24)22-15-7-5-6-8-15/h9-11,13,15H,4-8H2,1-3H3,(H,22,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0846 kcal/mol

Physical Properties
Molecular Weight: 371.437 g/mol	logS: -4.25746	SlogP: 2.7496	Reactive groups: 0

Topological Properties
Globularity: 0.0480623	Sterimol/B1: 2.55441	Sterimol/B2: 3.51883	Sterimol/B3: 4.84955
Sterimol/B4: 7.81233	Sterimol/L: 19.4983

Surface and Volume Properties
Accessible surface: 673.576	Positive charged surface: 449.29	Negative charged surface: 224.286	Volume: 359.25
Hydrophobic surface: 518.14	Hydrophilic surface: 155.436

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.