MMsINC Database Search


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MMsINC code: MMs00874956

Type: Neutral
Formula: C₂₁H₂₃N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)Cc1c2c(ccc1)cccc2)NCCCO)C

InChI:

InChI=1/C21H23N5O3/c1-24-18-17(19(28)25(2)21(24)29)26(20(23-18)22-11-6-12-27)13-15-9-5-8-14-7-3-4-10-16(14)15/h3-5,7-10,27H,6,11-13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9577 kcal/mol

Physical Properties
Molecular Weight: 393.447 g/mol	logS: -4.73154	SlogP: 2.7871	Reactive groups: 0

Topological Properties
Globularity: 0.144001	Sterimol/B1: 3.60442	Sterimol/B2: 4.27424	Sterimol/B3: 4.64017
Sterimol/B4: 10.5633	Sterimol/L: 15.1206

Surface and Volume Properties
Accessible surface: 666.659	Positive charged surface: 478.081	Negative charged surface: 178.435	Volume: 372.5
Hydrophobic surface: 516.536	Hydrophilic surface: 150.123

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.