MMsINC Database Search


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MMsINC code: MMs03407662

Type: Neutral
Formula: C₂₃H₃₀N₆O

SMILES:

O=C(N1CCN(CC1)c1ncccc1NC(C)C)c1[nH]c2cc(N(C)C)ccc2c1

InChI:

InChI=1/C23H30N6O/c1-16(2)25-19-6-5-9-24-22(19)28-10-12-29(13-11-28)23(30)21-14-17-7-8-18(27(3)4)15-20(17)26-21/h5-9,14-16,25-26H,10-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=185.664 kcal/mol

Physical Properties
Molecular Weight: 406.534 g/mol	logS: -3.16984	SlogP: 3.4116	Reactive groups: 0

Topological Properties
Globularity: 0.0809473	Sterimol/B1: 2.03986	Sterimol/B2: 3.15424	Sterimol/B3: 7.20897
Sterimol/B4: 7.65647	Sterimol/L: 18.1824

Surface and Volume Properties
Accessible surface: 719.99	Positive charged surface: 541.905	Negative charged surface: 172.394	Volume: 410.25
Hydrophobic surface: 612.948	Hydrophilic surface: 107.042

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.