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MMsINC code: MMs00993270

Type: Neutral
Formula: C₂₄H₂₇N₅O

SMILES:

O=C1N(C=Nc2c1[nH]c1c2cc(cc1)C)CCN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C24H27N5O/c1-18-7-8-21-20(15-18)22-23(26-21)24(30)29(17-25-22)14-13-27-9-11-28(12-10-27)16-19-5-3-2-4-6-19/h2-8,15,17,26H,9-14,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9258 kcal/mol

Physical Properties
Molecular Weight: 401.514 g/mol	logS: -4.611	SlogP: 3.67612	Reactive groups: 0

Topological Properties
Globularity: 0.0315466	Sterimol/B1: 3.4855	Sterimol/B2: 3.83002	Sterimol/B3: 3.98417
Sterimol/B4: 5.52142	Sterimol/L: 21.6662

Surface and Volume Properties
Accessible surface: 708.927	Positive charged surface: 483.024	Negative charged surface: 220.274	Volume: 397.125
Hydrophobic surface: 602.947	Hydrophilic surface: 105.98

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00993271
CHEMDIV-ZINC05152215