MMsINC Database Search


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MMsINC code: MMs01865796

Type: Neutral
Formula: C₂₄H₂₇N₅O

SMILES:

O(CC)c1cc2c3ncnc(N4CCN(CC4)c4ccc(cc4C)C)c3[nH]c2cc1

InChI:

InChI=1/C24H27N5O/c1-4-30-18-6-7-20-19(14-18)22-23(27-20)24(26-15-25-22)29-11-9-28(10-12-29)21-8-5-16(2)13-17(21)3/h5-8,13-15,27H,4,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.849 kcal/mol

Physical Properties
Molecular Weight: 401.514 g/mol	logS: -5.51436	SlogP: 4.45324	Reactive groups: 0

Topological Properties
Globularity: 0.0356592	Sterimol/B1: 3.38532	Sterimol/B2: 3.95109	Sterimol/B3: 4.09244
Sterimol/B4: 7.5113	Sterimol/L: 22.2293

Surface and Volume Properties
Accessible surface: 703.057	Positive charged surface: 491.881	Negative charged surface: 205.234	Volume: 401.25
Hydrophobic surface: 576.627	Hydrophilic surface: 126.43

Pharmacophoric Properties
Hydrogen bond donors: 1	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.